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References for MG3 basis set

Atoms	Equivalent Basis Sets	References
H	311+G(2p)	Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. J. Comp. Chem. 1983, 4, 294. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265. Curtiss, L. A.; Raghavachari, K.; Redfern C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1998, 109, 7764. Fast, P. L.; Sanchez, M. L.; Truhlar, D. G. Chem. Phys. Letter 1999, 306, 407. Tratz, C.; Fast, P. L.; Truhlar, D. G. PhysChemComm 1999, 2, 14.
He	311+G(2p)	Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. J. Comp. Chem. 1983, 4, 294. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265.
Li–Ne	6-311+G(2df)	Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. J. Comp. Chem. 1983, 4, 294. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265. Curtiss, L. A.; Raghavachari, K.; Redfern C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1998, 109, 7764. Fast, P. L.; Sanchez, M. L.; Truhlar, D. G. Chem. Phys. Letter 1999, 306, 407. Tratz, C.; Fast, P. L.; Truhlar, D. G. PhysChemComm 1999, 2, 14.
Na–Si	6-311+G(3d2f)	McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. J. Comp. Chem. 1983, 4, 294. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265. Curtiss, L. A.; Raghavachari, K.; Redfern C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1998, 109, 7764. Fast, P. L.; Sanchez, M. L.; Truhlar, D. G. Chem. Phys. Letter 1999, 306, 407. Tratz, C.; Fast, P. L.; Truhlar, D. G. PhysChemComm 1999, 2, 14.
P–Ar	G3LargeMP2	McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639. Curtiss, L. A.;Raghavachari, K.; Redfern P. C. J. Chem. Phys. 1998, 109, 7764. Fast, P. L.; Sanchez, M. L.; Truhlar, D. G. Chem. Phys. Letter 1999, 306, 407. Tratz, C.; Fast, P. L.; Truhlar, D. G. PhysChemComm 1999, 2, 14.

Notes:

The MG3 Basis set is equivalent to a 6-311++G(3d2f,2df,2p) basis for H–Si, and an improved 6-311+G(3d2f) basis for P–Ar.

References for MG3S basis set

Atoms	Equivalent Basis Sets	References
H	311G(2p)	Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. J. Comp. Chem. 1983, 4, 294. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265. Fast, P. L.; Sanchez, M. L.; Truhlar, D. G. Chem. Phys. Letter 1999, 306, 407. Lynch, B. J.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A. 2003, 107, 1384.
He	311+G(2p)	Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. J. Comp. Chem. 1983, 4, 294. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265.
Li–Ne	6-311+G(2df)	Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. J. Comp. Chem. 1983, 4, 294. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265. Curtiss, L. A.; Raghavachari, K.; Redfern C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1998, 109, 7764. Fast, P. L.; Sanchez, M. L.; Truhlar, D. G. Chem. Phys. Letter 1999, 306, 407. Lynch, B. J.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A. 2003, 107, 1384.
Na–Si	6-311+G(3d2f)	McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. J. Comp. Chem. 1983, 4, 294. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265. Curtiss, L. A.; Raghavachari, K.; Redfern C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1998, 109, 7764. Fast, P. L.; Sanchez, M. L.; Truhlar, D. G. Chem. Phys. Letter 1999, 306, 407. Lynch, B. J.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A. 2003, 107, 1384.
P–Ar	&ndash	McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639. Curtiss, L. A.; Raghavachari, K.; Redfern C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1998, 109, 7764. Fast, P. L.; Sanchez, M. L.; Truhlar, D. G. Chem. Phys. Letter 1999, 306, 407. Lynch, B. J.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A. 2003, 107, 1384.

Notes:

The MG3 Basis set is equivalent to a 6-311+G(3d2f,2df,2p) basis for H–Si, and an improved 6-311+G(3d2f) basis for P–Ar.

References for MG3T basis set

Atoms	Equivalent Basis Sets	References
H	311G(2p)	Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265. Fast, P. L.; Sanchez, M. L.; Truhlar, D. G. Chem. Phys. Letter 1999, 306, 407. Lynch, B. J.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A. 2003, 107, 1384.
He	311G(2p)	Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265.
Li–Ne	6-311G(2df)	Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265. Fast, P. L.; Sanchez, M. L.; Truhlar, D. G. Chem. Phys. Letter 1999, 306, 407. Lynch, B. J.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A. 2003, 107, 1384.
Na–Si	6-311G(3d2f)	McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265. Fast, P. L.; Sanchez, M. L.; Truhlar, D. G. Chem. Phys. Letter 1999, 306, 407. Lynch, B. J.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A. 2003, 107, 1384.
P–Ar	-	McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639. Curtiss, L. A.;Raghavachari, K.; Redfern P. C. J. Chem. Phys. 1998, 109, 7764. Fast, P. L.; Sanchez, M. L.; Truhlar, D. G. Chem. Phys. Letter 1999, 306, 407. Lynch, B. J.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A. 2003, 107, 1384.

Notes:

The MG3T Basis set is equivalent to a 6-311G(3d2f,2df,2p) basis for H–Si, and an improved 6-311G(3d2f) basis for P–Ar.

References for MIDI! (a.k.a. MIDIX) basis set

Atoms	References
H	Tatewaki, H.; Huzinaga, S. J. Comput. Chem. 1980, 1, 205.
Li	Tatewaki, H.; Huzinaga, S. J. Comput. Chem. 1980, 1, 205. Thompson, J. D.; Winget, P.; Truhlar, D. G. PhysChemComm. 2001, 4, 4116.
C–F	Tatewaki, H.; Huzinaga, S. J. Comput. Chem. 1980, 1, 205. Easton, R. E.; Giesen, D. J.; Welch, A.; Cramer, C. J.; Truhlar, D. G. Theor Chim Acta. 1996, 93, 281.
Si	Huzinaga, S.; Andzelm, J.; Klobukowski, M.; Radzio-Audzelm, E.; Sakai, Y.; Tatewaki, H. Gaussian basis sets for molecular calculations; Huzinaga, S., Ed.; Elsevier: Amsterdam, 1984. Li, J.; Cramer, C. J.; Truhlar, D. G. Theor. Chem. Acc. 1998, 99, 192.
P–Cl	Huzinaga, S.; Andzelm, J.; Klobukowski, M.; Radzio-Audzelm, E.; Sakai, Y.; Tatewaki, H. Gaussian basis sets for molecular calculations; Huzinaga, S., Ed.; Elsevier: Amsterdam, 1984. Easton, R. E.; Giesen, D. J.; Welch, A.; Cramer, C. J.; Truhlar, D. G. Theor Chim Acta. 1996, 93, 281.
Br,I	Dobbs, K. D.; Hehre, W. J. J. Comp. Chem. 1986, 7, 359. Li, J.; Cramer, C. J.; Truhlar, D. G. Theor. Chem. Acc. 1998, 99, 192.

Notes:

The MIDI! basis is a small double-zeta basis with polarization functions on N–F, Si–Cl, Br, and I

References for MIDIY basis set

Atoms	References
H	Tatewaki, H.; Huzinaga, S. J. Comput. Chem. 1980, 1, 205. Lynch, B. J.; Truhlar, D. G. Theo. Chem. Acct. In Press.
Li	Tatewaki, H.; Huzinaga, S. J. Comput. Chem. 1980, 1, 205. Thompson, J. D.; Winget, P.; Truhlar, D. G. PhysChemComm. 2001, 4, 4116.
C–F	Tatewaki, H.; Huzinaga, S. J. Comput. Chem. 1980, 1, 205. Easton, R. E.; Giesen, D. J.; Welch, A.; Cramer, C. J.; Truhlar, D. G. Theor Chim Acta. 1996, 93, 281.
Si	Huzinaga, S.; Andzelm, J.; Klobukowski, M.; Radzio-Audzelm, E.; Sakai, Y.; Tatewaki, H. Gaussian basis sets for molecular calculations; Huzinaga, S., Ed.; Elsevier: Amsterdam, 1984. Li, J.; Cramer, C. J.; Truhlar, D. G. Theor. Chem. Acc. 1998, 99, 192.
P–Cl	Huzinaga, S.; Andzelm, J.; Klobukowski, M.; Radzio-Audzelm, E.; Sakai, Y.; Tatewaki, H. Gaussian basis sets for molecular calculations; Huzinaga, S., Ed.; Elsevier: Amsterdam, 1984. Easton, R. E.; Giesen, D. J.; Welch, A.; Cramer, C. J.; Truhlar, D. G. Theor Chim Acta. 1996, 93, 281.
Br,I	Dobbs, K. D.; Hehre, W. J. J. Comp. Chem. 1986, 7, 359. Li, J.; Cramer, C. J.; Truhlar, D. G. Theor. Chem. Acc. 1998, 99, 192.

Notes:

The MIDIY basis is the same as MIDI! with a polarization function added to hydrogen.

References for MIDIX+ basis set

Atoms	References
H	Tatewaki, H.; Huzinaga, S. J. Comput. Chem. 1980, 1, 205.
Li	Tatewaki, H.; Huzinaga, S. J. Comput. Chem. 1980, 1, 205. Thompson, J. D.; Winget, P.; Truhlar, D. G. PhysChemComm. 2001, 4, 4116. Lynch, B. J.; Truhlar, D. G. Theo. Chem. Acct. In Press.
C–F	Tatewaki, H.; Huzinaga, S. J. Comput. Chem. 1980, 1, 205. Easton, R. E.; Giesen, D. J.; Welch, A.; Cramer, C. J.; Truhlar, D. G. Theor Chim Acta. 1996, 93, 281. Lynch, B. J.; Truhlar, D. G. Theo. Chem. Acct. In Press.
Si	Huzinaga, S.; Andzelm, J.; Klobukowski, M.; Radzio-Audzelm, E.; Sakai, Y.; Tatewaki, H. Gaussian basis sets for molecular calculations; Huzinaga, S., Ed.; Elsevier: Amsterdam, 1984. Li, J.; Cramer, C. J.; Truhlar, D. G. Theor. Chem. Acc. 1998, 99, 192. Lynch, B. J.; Truhlar, D. G. Theo. Chem. Acct. In Press.
P–Cl	Huzinaga, S.; Andzelm, J.; Klobukowski, M.; Radzio-Audzelm, E.; Sakai, Y.; Tatewaki, H. Gaussian basis sets for molecular calculations; Huzinaga, S., Ed.; Elsevier: Amsterdam, 1984. Easton, R. E.; Giesen, D. J.; Welch, A.; Cramer, C. J.; Truhlar, D. G. Theor Chim Acta. 1996, 93, 281. Lynch, B. J.; Truhlar, D. G. Theo. Chem. Acct. In Press.
Br,I	Dobbs, K. D.; Hehre, W. J. J. Comp. Chem. 1986, 7, 359. Li, J.; Cramer, C. J.; Truhlar, D. G. Theor. Chem. Acc. 1998, 99, 192. Lynch, B. J.; Truhlar, D. G. Theo. Chem. Acct. In Press.

Notes:

The MIDIX+ basis is the same as MIDI! with a diffuse sp-set added to non-hydrogen atoms.

References for MIDIY+ basis set

Atoms	References
H	Tatewaki, H.; Huzinaga, S. J. Comput. Chem. 1980, 1, 205. Lynch, B. J.; Truhlar, D. G. Theo. Chem. Acct. In Press.
Li	Tatewaki, H.; Huzinaga, S. J. Comput. Chem. 1980, 1, 205. Thompson, J. D.; Winget, P.; Truhlar, D. G. PhysChemComm. 2001, 4, 4116. Lynch, B. J.; Truhlar, D. G. Theo. Chem. Acct. In Press.
C–F	Tatewaki, H.; Huzinaga, S. J. Comput. Chem. 1980, 1, 205. Easton, R. E.; Giesen, D. J.; Welch, A.; Cramer, C. J.; Truhlar, D. G. Theor Chim Acta. 1996, 93, 281. Lynch, B. J.; Truhlar, D. G. Theo. Chem. Acct. In Press.
Si	Huzinaga, S.; Andzelm, J.; Klobukowski, M.; Radzio-Audzelm, E.; Sakai, Y.; Tatewaki, H. Gaussian basis sets for molecular calculations; Huzinaga, S., Ed.; Elsevier: Amsterdam, 1984. Li, J.; Cramer, C. J.; Truhlar, D. G. Theor. Chem. Acc. 1998, 99, 192. Lynch, B. J.; Truhlar, D. G. Theo. Chem. Acct. In Press.
P–Cl	Huzinaga, S.; Andzelm, J.; Klobukowski, M.; Radzio-Audzelm, E.; Sakai, Y.; Tatewaki, H. Gaussian basis sets for molecular calculations; Huzinaga, S., Ed.; Elsevier: Amsterdam, 1984. Easton, R. E.; Giesen, D. J.; Welch, A.; Cramer, C. J.; Truhlar, D. G. Theor Chim Acta. 1996, 93, 281. Lynch, B. J.; Truhlar, D. G. Theo. Chem. Acct. In Press.
Br,I	Dobbs, K. D.; Hehre, W. J. J. Comp. Chem. 1986, 7, 359. Li, J.; Cramer, C. J.; Truhlar, D. G. Theor. Chem. Acc. 1998, 99, 192. Lynch, B. J.; Truhlar, D. G. Theo. Chem. Acct. In Press.

Notes:

The MIDIY+ basis is the same as MIDIX+ with a polarization function on hydrogen.

References for 6-31B(d) basis set

Atoms	References
H	Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A. 2005, 109, 1643.
Li	Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A. 2005, 109, 1643.
C–F	Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A. 2005, 109, 1643.
Si	Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A. 2005, 109, 1643.
P–Cl	Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A. 2005, 109, 1643.

Notes:

The 6-31B(d) basis set was originally designed for use in the MCCM method BMC-QCISD.

References for 6-31+B(d,p) basis set

Atoms	References
H	Clark, T; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. V. R. J. Comp. Chem. 1983, 4, 294. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265. Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A. 2005, 109, 1643.
Li	Clark, T; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. V. R. J. Comp. Chem. 1983, 4, 294. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265. Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A. 2005, 109, 1643.
C–F	Clark, T; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. V. R. J. Comp. Chem. 1983, 4, 294. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265. Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A. 2005, 109, 1643.
Si	Clark, T; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. V. R. J. Comp. Chem. 1983, 4, 294. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265. Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A. 2005, 109, 1643.
P–Cl	Clark, T; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. V. R. J. Comp. Chem. 1983, 4, 294. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265. Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A. 2005, 109, 1643.

Notes:

6-31+B(d,p) basis set is obtained by merging the 6-31B(d) basis with additional functions from the 6-31+G(d,p) basis set.

References for MEC basis set and ECP

Atoms	References
Al	Schultz, N. E.; Truhlar, D. G. J. Chem. Theory Comp. accepted.

Notes:

MEC basis set and effective core potential.

References for TZQ basis set and ECP

Atoms	References
Y, Zr, Nb, Mo, Tc, Ru, Rh, Rd, Ag	Schultz, N. E.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A. 2005, 109, 4388

Notes:

In our papers on transition metals,

- "Databases for Transition Element Bonding: Metal–Metal Bond Energies and Bond Lengths and Their Use to Test Hybrid, Hybrid Meta, and Meta Density Functionals and Generalized Gradient Approximations," N. E. Schultz, Y. Zhao, and D. G. Truhlar, Journal of Physical Chemistry A 109, 4388-4403 (2005).

- "Density Functionals for Inorganometallic and Organometallic Chemistry,” N. E. Schultz, Y. Zhao, and D. G. Truhlar, Journal of Physical Chemistry A 109, 11127-11143 (2005).

we have recommended double zeta quality (DZQ) and triple zeta quality basis sets for 3d and 4d transition metals. The DZQ basis set is the combination of effective core potential (ECP) and basis set from Stevens, Basch, Krauss, Jasien and Cundari:

- (Li - Ar; Non-Relativistic): Stevens, W. J.; Basch, H.; Krauss, M. J. Chem. Phys. 1984, 81, 6026.

- (rows 3-5: Relativistic): Stevens, W. J.; Krauss, M.; Basch, H.; Jasien, P. G. Can. J. Chem. 1992, 70, 612.

- (lanthanides; Relativistic): Cundari, T. R.; Stevens, W. J. J. Chem. Phys. 1993, 98, 5555.

This combination of relativistic ECP (called an RECP) and basis set is typically referred to as CEP or SBKJC. The EMSL basis set site refers to it as SBKJC, while Gaussian and the authors of the original paper refer to it as CEP. One only needs the second reference for our DZQ basis set, but the group of three references defines this ECP/basis combination for everything except the Actinides.

The TZQ basis set for the 3rd row is the Wachters-Hay basis plus diffuse and polarization functions:

- Wachters, A. J. H. Chem. Phys. 1970, 52, 1033.

- Hay, P. J. J. Chem. Phys. 1977, 66, 4377.

- Raghavachari, K.; Trucks, G. W. J. Chem. Phys. 1989, 91, 1062.

EMSL calls it "Wachters+f".

For higher-quality work on Pd,

- "PdnCO (n = 1,2): Accurate Ab Initio Bond Energies, Geometries, and Dipole Moments and the Applicability of Density Functional Theory for Fuel Cell Modeling," N. E. Schultz, B. F. Gherman, C. J. Cramer,* and D. G. Truhlar , Journal of Physical Chemistry B, submitted (preprint available at http://t1.chem.umn.edu/Truhlar/JA05_06.htm)

we have also used the MQZ and MTZ basis sets. The reference is

- Quintal, M. M.; Karton, A.; Iron, M. A.; Boese, A. D.; Martin, J. M. L. J. Phys. Chem. A 2005.

The MTZ and MQZ basis sets use the MWB28 RECP/basis of the SDD family of RECPs with added polarization and diffuse functions. The TZQ basis set, however, is a more practical basis set for systems involving more than two Pd atoms.

The MWB28 reference is:

- Andrae, D.; Haeussermann, U.; Dolg, M.; Stoll, H.; Preuss, H. Theor. Chim. Acta 1990, 77, 123.

Molpro inputs are given in the links below for MTZ and MQZ basis sets. There is a also Gaussian input file for MQZ.

MQZ for Gaussian

MQZ for Molpro

MTZ for Molpro

Note that scalar relativistic effects are almost always important for 4d transition metals and are sometimes (for example, when considering atomic excitations energies) important for 3d transition metals. It is therefore recommended that one always use a relativistic effective core potential for transition metals.

References for MQZVP

Atoms	References
H-Zn	Weigend, F.; Furche, F.; Ahlrichs, R. J. Chem. Phys., 2003, 119, 12753 Zhao, Y.; Truhlar, D. G. Theor. Chem. Acc. 2007, submitted

Notes:

In our papers on the M06 and M06-2X functionals, we used a modified QZVP (MQZVP) basis set for a database of 10 difficult cases (DC10).

References for DIDZ

Atoms	References
H-Kr	Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory , Wiley: New York (1986). Rassolov V.; Pople, J. A.; Ratner, M.; Redfern, P. C.; Curtiss, L. A. J. Comp Chem., 2001 22, 976-984

Notes:

DIDZ is an abbreviation for 6-31+G(d,p).

References for B2

Atoms	References
Zn	A.J.H. Wachters, J. Chem. Phys. 1970, 52, 1033. P. J. Hay, J. Chem. Phys. 1977, 66, 4377 K. Raghavachari and G. W. Trucks, J. Chem. Phys. 1989, 91, 1062. E. A. Amin and D. G. Truhlar, J. Chem. Theory Comput. 2008, 4, 75.

Notes:

The B2 basis set (also called WH3f) for Zn was defined by Amin and Truhlar. It is a modification of the Wachters-Hay basis for Zn as implemented in Gaussian03; this Wachters-Hay basis is the basis that one gets for Zn if one specifies 6-311+G(d,p) in Gaussian 03. The Gaussian 03 version Wachters-Hay basis set is called basis set B1, and it involves using the contraction scheme of Raghavachari and Trucks, with diffuse functions added by Raghavachari and Trucks, Wachter's optimized diffuse p-functions, and Hay's optimized diffuse d-function. Raghavachari and Trucks described both an "spd" basis and an "spdf" basis. The basis used in B1 is the spd basis further polarized with a single f set with an exponent of 1.62. As a result the B1 Zn basis consists of a 15s11p6d1f primitive basis contracted to 10s7p4d1f, with the outer functions uncontracted. Amin and Truhlar augmented the B1 basis with two additional f-functions (with exponents of 0.486 and 5.40) specified by Raghavachari and Trucks; this augmentation yields the present B2 basis.

References for cc-pV(T+d)Z+

Atoms	References
H	T.H. Dunning, Jr. J. Chem. Phys. 1989 , 90, 1007. E. Papajak, H. R. Leverentz, J. Zheng, and D. G. Truhlar Journal of Chemical Theory and Computation 2009, 5, 1197-1202. Errata and addendum is available as an Article ASAP: dx.doi.org/10.1021/ct9004905.
He	D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 1994, 100, 2975. E. Papajak, H. R. Leverentz, J. Zheng, and D. G. Truhlar Journal of Chemical Theory and Computation 2009, 5, 1197-1202. Errata and addendum is available as an Article ASAP: dx.doi.org/10.1021/ct9004905.
Li-Mg	T. Clark, J. Chandrasekhar, G. W. Spitznagel, P. V. R. Schleyer, J. Comp. Chem. 1983, 4, 294. T.H. Dunning, Jr. J. Chem. Phys. 1989 , 90, 1007. D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 1993, 98, 1358. E. Papajak, H. R. Leverentz, J. Zheng, and D. G. Truhlar Journal of Chemical Theory and Computation 2009, 5, 1197-1202. Errata and addendum is available as an Article ASAP: dx.doi.org/10.1021/ct9004905.
Al-Ar	T. Clark, J. Chandrasekhar, G. W. Spitznagel, P. V. R. Schleyer, J. Comp. Chem. 1983, 4, 294. D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 1993, 98, 1358. T.H. Dunning, Jr., K.A. Peterson and A.K. Wilson, J. Chem. Phys. 2001, 114, 9244. E. Papajak, H. R. Leverentz, J. Zheng, and D. G. Truhlar Journal of Chemical Theory and Computation 2009, 5, 1197-1202. Errata and addendum is available as an Article ASAP: dx.doi.org/10.1021/ct9004905.

Notes:

The cc-pV(T+d)Z+ basis set is the cc-pV(T+d)Z basis set with a diffuse sp shell added to each non-hydrogenic atom, using the standard exponents that are used in both the 6-31+G and 6-311+G basis sets.

References for maug-cc-pV(T+d)Z

Atoms	References
H	T.H. Dunning, Jr. J. Chem. Phys. 1989 , 90, 1007. E. Papajak, H. R. Leverentz, J. Zheng, and D. G. Truhlar Journal of Chemical Theory and Computation 2009, 5, 1197-1202. Errata and addendum is available as an Article ASAP: dx.doi.org/10.1021/ct9004905.
He	D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 1994, 100, 2975. E. Papajak, H. R. Leverentz, J. Zheng, and D. G. Truhlar Journal of Chemical Theory and Computation 2009, 5, 1197-1202. Errata and addendum is available as an Article ASAP: dx.doi.org/10.1021/ct9004905.
Li-Mg	T.H. Dunning, Jr. J. Chem. Phys. 1989 , 90, 1007. R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 1992, 96, 6796. D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 1993, 98, 1358. E. Papajak, H. R. Leverentz, J. Zheng, and D. G. Truhlar Journal of Chemical Theory and Computation 2009, 5, 1197-1202. Errata and addendum is available as an Article ASAP: dx.doi.org/10.1021/ct9004905.
Al-Ar	D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 1993, 98, 1358. T.H. Dunning, Jr., K.A. Peterson and A.K. Wilson, J. Chem. Phys. 2001, 114, 9244. E. Papajak, H. R. Leverentz, J. Zheng, and D. G. Truhlar Journal of Chemical Theory and Computation 2009, 5, 1197-1202. Errata and addendum is available as an Article ASAP: dx.doi.org/10.1021/ct9004905.

Notes:

The maug-cc-pV(T+d)Z basis set is the aug-cc-pV(T+d)Z basis set with the diffuse basis functions truncated to only the s and p functions on non-hydrogenic atoms.

References for ma-SVP

References

F. Weigend, R. Ahlrichs Phys. Chem. Chem. Phys. 7 3297, (2005).
J. Zheng, X. Xu, and D. G. Truhlar Theor. Chem. Acc. 128, 295-305 (2010)

Notes:

The ma-SVP basis set is the def2-SVP basis set with the s and p diffuse basis functions on non-hydrogenic atoms.

References for ma-SV(P)

References

F. Weigend, R. Ahlrichs Phys. Chem. Chem. Phys. 7 3297, (2005).
J. Zheng, X. Xu, and D. G. Truhlar Theor. Chem. Acc. 128, 295-305 (2010)

Notes:

The ma-SV(P) basis set is the def2-SV(P) basis set with the s and p diffuse basis functions on non-hydrogenic atoms. The "ma" stands for "minimally augumented".

References for ma-TZVP

References

F. Weigend, R. Ahlrichs Phys. Chem. Chem. Phys. 7 3297, (2005).
J. Zheng, X. Xu, and D. G. Truhlar Theor. Chem. Acc. 128, 295-305 (2010)

Notes:

The ma-TZVP basis set is the def2-TZVP basis set with the s and p diffuse basis functions on non-hydrogenic atoms. The "ma" stands for "minimally augumented".

References for ma-TZVPP

References

F. Weigend, R. Ahlrichs Phys. Chem. Chem. Phys. 7 3297, (2005).
J. Zheng, X. Xu, and D. G. Truhlar Theor. Chem. Acc. 128, 295-305 (2010)

Notes:

The ma-TZVPP basis set is the def2-TZVPP basis set with the s and p diffuse basis functions on non-hydrogenic atoms. The "ma" stands for "minimally augumented".

References for ma-QZVP

References

F. Weigend, R. Ahlrichs Phys. Chem. Chem. Phys. 7 3297, (2005).
J. Zheng, X. Xu, and D. G. Truhlar Theor. Chem. Acc. 128, 295-305 (2010)

Notes:

The ma-QZVP basis set is the def2-QZVP basis set with the s and p diffuse basis functions on non-hydrogenic atoms. The "ma" stands for "minimally augumented".

References for ma-QZVPP

References

F. Weigend, R. Ahlrichs Phys. Chem. Chem. Phys. 7 3297, (2005).
J. Zheng, X. Xu, and D. G. Truhlar Theor. Chem. Acc. 128, 295-305 (2010)

Notes:

The ma-QZVPP basis set is the def2-QZVPP basis set with the s and p diffuse basis functions on non-hydrogenic atoms. The "ma" stands for "minimally augumented".

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